REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1twj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYKVKVYVSL KESVLDPQGS AVQHALHSMT YNEVQDVRIG KYMELTIEKS DATA SEQUENCE DRDLDVLVKE MCEKLLANTV IEDYRYEVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.168 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 Y N 0.807 121.110 120.300 0.005 0.000 2.402 2 Y HA 0.559 5.109 4.550 0.000 0.000 0.332 2 Y C 0.895 176.802 175.900 0.012 0.000 0.960 2 Y CA -0.775 57.334 58.100 0.014 0.000 1.228 2 Y CB 0.822 39.289 38.460 0.012 0.000 1.120 2 Y HN 0.645 nan 8.280 nan 0.000 0.491 3 K N 2.765 123.273 120.400 0.180 0.000 2.316 3 K HA 0.652 4.972 4.320 0.000 0.000 0.289 3 K C -0.846 175.826 176.600 0.120 0.000 1.070 3 K CA -0.382 55.971 56.287 0.110 0.000 0.928 3 K CB 0.179 32.731 32.500 0.086 0.000 1.039 3 K HN 0.515 nan 8.250 nan 0.000 0.480 4 V N 3.505 123.466 119.914 0.079 0.000 2.487 4 V HA 0.427 4.547 4.120 0.000 0.000 0.298 4 V C -0.355 175.762 176.094 0.037 0.000 1.028 4 V CA -1.088 61.252 62.300 0.067 0.000 0.860 4 V CB 1.614 33.435 31.823 -0.002 0.000 0.991 4 V HN 0.825 nan 8.190 nan 0.000 0.427 5 K N 3.709 124.160 120.400 0.086 0.000 2.367 5 K HA 0.679 5.000 4.320 0.000 0.000 0.263 5 K C -1.023 175.523 176.600 -0.090 0.000 1.000 5 K CA -0.489 55.785 56.287 -0.021 0.000 0.891 5 K CB 2.094 34.628 32.500 0.057 0.000 1.117 5 K HN 0.481 nan 8.250 nan 0.000 0.443 6 V N 3.781 123.590 119.914 -0.175 0.000 2.532 6 V HA 0.334 4.454 4.120 0.000 0.000 0.295 6 V C -0.939 175.023 176.094 -0.221 0.000 1.041 6 V CA -0.791 61.479 62.300 -0.049 0.000 0.926 6 V CB 0.750 32.547 31.823 -0.043 0.000 0.992 6 V HN 0.559 nan 8.190 nan 0.000 0.457 7 Y N 2.558 122.978 120.300 0.201 0.000 2.376 7 Y HA 0.564 5.114 4.550 0.000 0.000 0.326 7 Y C -0.107 175.888 175.900 0.159 0.000 0.970 7 Y CA -0.873 57.313 58.100 0.143 0.000 1.248 7 Y CB 1.732 40.229 38.460 0.061 0.000 1.117 7 Y HN 0.354 nan 8.280 nan 0.000 0.476 8 V N 3.477 123.534 119.914 0.238 0.000 2.407 8 V HA 0.606 4.726 4.120 0.000 0.000 0.278 8 V C -0.220 175.966 176.094 0.152 0.000 1.037 8 V CA -0.611 61.806 62.300 0.195 0.000 0.900 8 V CB 1.091 32.987 31.823 0.123 0.000 0.983 8 V HN 0.800 nan 8.190 nan 0.000 0.459 9 S N 4.825 120.604 115.700 0.133 0.000 2.538 9 S HA 0.734 5.205 4.470 0.000 0.000 0.288 9 S C -0.797 173.842 174.600 0.066 0.000 1.108 9 S CA -0.918 57.334 58.200 0.086 0.000 0.971 9 S CB 1.390 64.630 63.200 0.067 0.000 1.041 9 S HN 0.473 nan 8.310 nan 0.000 0.483 10 L N 2.582 123.834 121.223 0.049 0.000 2.490 10 L HA 0.203 4.543 4.340 0.000 0.000 0.274 10 L C 0.865 177.752 176.870 0.029 0.000 1.201 10 L CA -0.235 54.627 54.840 0.038 0.000 0.869 10 L CB 0.111 42.187 42.059 0.029 0.000 1.123 10 L HN 0.670 nan 8.230 nan 0.000 0.484 11 K N 2.142 122.557 120.400 0.025 0.000 2.336 11 K HA -0.031 4.289 4.320 0.000 0.000 0.262 11 K C 0.958 177.564 176.600 0.010 0.000 0.992 11 K CA -0.457 55.839 56.287 0.015 0.000 0.927 11 K CB 0.618 33.126 32.500 0.013 0.000 0.956 11 K HN 0.488 nan 8.250 nan 0.000 0.495 12 E N 0.646 120.848 120.200 0.004 0.000 2.204 12 E HA -0.138 4.212 4.350 0.000 0.000 0.195 12 E C 1.545 178.147 176.600 0.003 0.000 0.990 12 E CA 1.372 57.773 56.400 0.002 0.000 0.821 12 E CB -0.071 29.627 29.700 -0.003 0.000 0.750 12 E HN 0.625 nan 8.360 nan 0.000 0.477 13 S N -0.364 115.338 115.700 0.004 0.000 2.660 13 S HA 0.080 4.551 4.470 0.000 0.000 0.223 13 S C 0.751 175.355 174.600 0.006 0.000 0.963 13 S CA -0.249 57.953 58.200 0.004 0.000 0.932 13 S CB 0.092 63.294 63.200 0.003 0.000 0.775 13 S HN -0.138 nan 8.310 nan 0.000 0.531 14 V N 1.814 121.733 119.914 0.008 0.000 2.628 14 V HA 0.432 4.552 4.120 0.000 0.000 0.306 14 V C 0.073 176.172 176.094 0.008 0.000 1.045 14 V CA -1.062 61.243 62.300 0.009 0.000 0.905 14 V CB 1.821 33.652 31.823 0.013 0.000 0.997 14 V HN 0.388 nan 8.190 nan 0.000 0.436 15 L N 2.681 123.908 121.223 0.007 0.000 2.453 15 L HA 0.433 4.774 4.340 0.000 0.000 0.261 15 L C -0.184 176.690 176.870 0.007 0.000 1.179 15 L CA 0.056 54.899 54.840 0.005 0.000 0.813 15 L CB 0.548 42.609 42.059 0.003 0.000 1.110 15 L HN 0.659 nan 8.230 nan 0.000 0.466 16 D N 1.078 121.481 120.400 0.005 0.000 2.363 16 D HA 0.275 4.916 4.640 0.000 0.000 0.258 16 D C -1.954 174.348 176.300 0.003 0.000 1.259 16 D CA -1.585 52.419 54.000 0.007 0.000 0.921 16 D CB 1.353 42.159 40.800 0.009 0.000 1.201 16 D HN 0.051 nan 8.370 nan 0.000 0.524 17 P HA -0.151 nan 4.420 nan 0.000 0.215 17 P C 1.473 178.772 177.300 -0.002 0.000 1.153 17 P CA 0.929 64.026 63.100 -0.004 0.000 0.853 17 P CB 0.409 32.106 31.700 -0.005 0.000 0.788 18 Q N -0.638 119.165 119.800 0.004 0.000 2.061 18 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 18 Q C 2.417 178.423 176.000 0.010 0.000 0.984 18 Q CA 2.168 57.977 55.803 0.009 0.000 0.846 18 Q CB -1.662 27.085 28.738 0.014 0.000 0.902 18 Q HN 0.305 nan 8.270 nan 0.000 0.421 19 G N -0.068 108.737 108.800 0.009 0.000 2.422 19 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 19 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 19 G C 1.659 176.558 174.900 -0.001 0.000 1.146 19 G CA 0.921 46.025 45.100 0.007 0.000 0.769 19 G HN 0.324 nan 8.290 nan 0.000 0.547 20 S N 0.504 116.201 115.700 -0.004 0.000 2.428 20 S HA 0.135 4.605 4.470 0.000 0.000 0.230 20 S C 2.654 177.253 174.600 -0.001 0.000 1.014 20 S CA 0.952 59.144 58.200 -0.013 0.000 0.957 20 S CB -0.121 63.070 63.200 -0.016 0.000 0.784 20 S HN 0.568 nan 8.310 nan 0.000 0.499 21 A N 0.810 123.635 122.820 0.009 0.000 1.872 21 A HA 0.030 4.350 4.320 0.000 0.000 0.214 21 A C 2.249 179.868 177.584 0.060 0.000 1.187 21 A CA 1.089 53.145 52.037 0.031 0.000 0.614 21 A CB -0.823 18.187 19.000 0.016 0.000 0.826 21 A HN 0.325 nan 8.150 nan 0.000 0.442 22 V N 0.506 120.441 119.914 0.034 0.000 2.407 22 V HA -0.296 3.824 4.120 0.000 0.000 0.248 22 V C 2.756 178.862 176.094 0.020 0.000 1.055 22 V CA 2.281 64.601 62.300 0.033 0.000 1.049 22 V CB -0.687 31.150 31.823 0.023 0.000 0.662 22 V HN 0.751 nan 8.190 nan 0.000 0.455 23 Q N -0.320 119.472 119.800 -0.014 0.000 2.079 23 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 23 Q C 2.254 178.140 176.000 -0.190 0.000 0.974 23 Q CA 2.359 58.108 55.803 -0.090 0.000 0.840 23 Q CB -0.210 28.451 28.738 -0.129 0.000 0.898 23 Q HN 0.838 nan 8.270 nan 0.000 0.430 24 H N 0.152 119.105 119.070 -0.195 0.000 2.321 24 H HA -0.057 4.499 4.556 0.000 0.000 0.300 24 H C 1.858 177.174 175.328 -0.018 0.000 1.087 24 H CA 2.305 58.262 56.048 -0.152 0.000 1.319 24 H CB -0.283 29.435 29.762 -0.074 0.000 1.379 24 H HN 0.359 nan 8.280 nan 0.000 0.501 25 A N 0.751 123.597 122.820 0.045 0.000 1.892 25 A HA -0.188 4.133 4.320 0.000 0.000 0.218 25 A C 2.570 180.174 177.584 0.032 0.000 1.188 25 A CA 1.894 53.951 52.037 0.034 0.000 0.631 25 A CB -1.070 17.973 19.000 0.072 0.000 0.822 25 A HN 0.499 nan 8.150 nan 0.000 0.447 26 L N -1.707 119.563 121.223 0.078 0.000 2.017 26 L HA -0.237 4.104 4.340 0.000 0.000 0.208 26 L C 2.594 179.607 176.870 0.239 0.000 1.073 26 L CA 1.792 56.760 54.840 0.213 0.000 0.745 26 L CB -0.919 41.266 42.059 0.209 0.000 0.894 26 L HN 0.542 nan 8.230 nan 0.000 0.432 27 H N -0.806 118.251 119.070 -0.021 0.000 2.353 27 H HA -0.175 4.381 4.556 0.000 0.000 0.298 27 H C 2.512 177.749 175.328 -0.151 0.000 1.103 27 H CA 1.260 57.257 56.048 -0.085 0.000 1.293 27 H CB 0.109 29.788 29.762 -0.138 0.000 1.372 27 H HN 0.320 nan 8.280 nan 0.000 0.501 28 S N 0.595 116.246 115.700 -0.083 0.000 2.400 28 S HA -0.129 4.341 4.470 0.000 0.000 0.232 28 S C 1.788 176.337 174.600 -0.085 0.000 1.025 28 S CA 0.963 59.097 58.200 -0.109 0.000 0.993 28 S CB -0.091 63.039 63.200 -0.116 0.000 0.808 28 S HN 0.357 nan 8.310 nan 0.000 0.478 29 M N 1.549 121.110 119.600 -0.065 0.000 2.639 29 M HA 0.063 4.543 4.480 0.000 0.000 0.220 29 M C 1.018 177.038 176.300 -0.468 0.000 1.155 29 M CA 0.770 55.978 55.300 -0.154 0.000 1.003 29 M CB -0.443 32.177 32.600 0.034 0.000 1.725 29 M HN 0.555 nan 8.290 nan 0.000 0.489 30 T N -4.634 109.724 114.554 -0.327 0.000 6.412 30 T HA -0.256 4.094 4.350 0.000 0.000 0.279 30 T C -0.230 174.252 174.700 -0.364 0.000 2.177 30 T CA 0.915 62.805 62.100 -0.351 0.000 3.599 30 T CB -2.648 66.004 68.868 -0.360 0.000 1.259 30 T HN 0.577 nan 8.240 nan 0.000 1.146 31 Y N 3.571 123.860 120.300 -0.018 0.000 2.724 31 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 31 Y C 1.660 177.533 175.900 -0.045 0.000 1.276 31 Y CA -0.610 57.485 58.100 -0.010 0.000 1.597 31 Y CB 0.051 38.530 38.460 0.032 0.000 1.584 31 Y HN 0.463 nan 8.280 nan 0.000 0.478 32 N N 0.879 119.527 118.700 -0.088 0.000 2.467 32 N HA -0.142 4.599 4.740 0.000 0.000 0.184 32 N C 0.842 176.264 175.510 -0.147 0.000 1.106 32 N CA 0.433 53.263 53.050 -0.367 0.000 0.892 32 N CB 0.104 38.357 38.487 -0.389 0.000 0.969 32 N HN 0.622 nan 8.380 nan 0.000 0.454 33 E N 0.655 120.858 120.200 0.005 0.000 2.511 33 E HA 0.008 4.358 4.350 0.000 0.000 0.196 33 E C -0.179 176.465 176.600 0.073 0.000 1.066 33 E CA -0.064 56.355 56.400 0.033 0.000 0.871 33 E CB -0.176 29.549 29.700 0.042 0.000 0.863 33 E HN 0.084 nan 8.360 nan 0.000 0.520 34 V N 2.131 122.130 119.914 0.141 0.000 2.320 34 V HA 0.204 4.324 4.120 0.000 0.000 0.265 34 V C 1.292 177.518 176.094 0.221 0.000 1.048 34 V CA 0.554 62.951 62.300 0.162 0.000 0.865 34 V CB 0.519 32.447 31.823 0.175 0.000 1.043 34 V HN 0.388 nan 8.190 nan 0.000 0.474 35 Q N 2.711 122.586 119.800 0.126 0.000 2.365 35 Q HA 0.242 4.583 4.340 0.000 0.000 0.203 35 Q C 0.409 176.453 176.000 0.072 0.000 0.929 35 Q CA 0.873 56.744 55.803 0.113 0.000 0.948 35 Q CB 0.042 28.821 28.738 0.069 0.000 1.043 35 Q HN 0.921 nan 8.270 nan 0.000 0.505 36 D N -2.921 117.511 120.400 0.053 0.000 2.898 36 D HA 0.346 4.986 4.640 0.000 0.000 0.254 36 D C -1.986 174.320 176.300 0.010 0.000 1.107 36 D CA -0.153 53.859 54.000 0.020 0.000 0.729 36 D CB 1.368 42.179 40.800 0.018 0.000 1.734 36 D HN 0.099 nan 8.370 nan 0.000 0.452 37 V N 3.207 123.120 119.914 -0.001 0.000 2.623 37 V HA 0.657 4.777 4.120 0.000 0.000 0.304 37 V C -0.752 175.343 176.094 0.002 0.000 1.054 37 V CA -0.780 61.520 62.300 -0.001 0.000 0.882 37 V CB 1.872 33.693 31.823 -0.004 0.000 1.002 37 V HN 0.455 nan 8.190 nan 0.000 0.424 38 R N 4.965 125.467 120.500 0.004 0.000 2.393 38 R HA 0.582 4.922 4.340 0.000 0.000 0.315 38 R C -1.187 175.122 176.300 0.015 0.000 0.952 38 R CA -0.710 55.395 56.100 0.008 0.000 0.842 38 R CB 2.085 32.388 30.300 0.006 0.000 1.163 38 R HN 0.463 nan 8.270 nan 0.000 0.450 39 I N 2.557 123.140 120.570 0.021 0.000 2.312 39 I HA 0.348 4.519 4.170 0.000 0.000 0.290 39 I C 1.044 177.187 176.117 0.043 0.000 1.008 39 I CA -0.384 60.935 61.300 0.031 0.000 1.226 39 I CB 0.789 38.807 38.000 0.030 0.000 1.371 39 I HN 0.587 nan 8.210 nan 0.000 0.468 40 G N 6.273 115.107 108.800 0.056 0.000 2.705 40 G HA2 0.620 4.580 3.960 0.000 0.000 0.299 40 G HA3 0.620 4.580 3.960 0.000 0.000 0.299 40 G C -0.642 174.318 174.900 0.101 0.000 1.315 40 G CA -0.678 44.468 45.100 0.077 0.000 1.045 40 G HN 0.481 nan 8.290 nan 0.000 0.517 41 K N -0.095 120.377 120.400 0.120 0.000 2.244 41 K HA 0.306 4.626 4.320 0.000 0.000 0.260 41 K C -1.717 174.996 176.600 0.189 0.000 0.951 41 K CA -0.569 55.795 56.287 0.128 0.000 0.826 41 K CB 2.624 35.173 32.500 0.082 0.000 1.108 41 K HN 0.588 nan 8.250 nan 0.000 0.433 42 Y N 4.006 124.308 120.300 0.003 0.000 2.338 42 Y HA 0.376 4.927 4.550 0.001 0.000 0.328 42 Y C -1.225 174.603 175.900 -0.121 0.000 0.965 42 Y CA -1.251 56.806 58.100 -0.071 0.000 1.208 42 Y CB 1.028 39.493 38.460 0.008 0.000 1.132 42 Y HN 0.508 nan 8.280 nan 0.000 0.469 43 M N 5.379 124.968 119.600 -0.019 0.000 2.243 43 M HA 0.408 4.888 4.480 0.000 0.000 0.324 43 M C -0.417 175.768 176.300 -0.192 0.000 1.031 43 M CA -0.164 55.047 55.300 -0.148 0.000 0.949 43 M CB 1.927 34.467 32.600 -0.100 0.000 1.615 43 M HN 0.714 nan 8.290 nan 0.000 0.430 44 E N 4.590 124.650 120.200 -0.233 0.000 2.102 44 E HA 0.663 5.013 4.350 0.000 0.000 0.263 44 E C -1.377 175.161 176.600 -0.103 0.000 0.894 44 E CA -0.542 55.758 56.400 -0.166 0.000 0.746 44 E CB 0.513 30.086 29.700 -0.211 0.000 1.129 44 E HN 0.740 nan 8.360 nan 0.000 0.416 45 L N 1.190 122.372 121.223 -0.067 0.000 2.331 45 L HA 0.679 5.019 4.340 0.000 0.000 0.275 45 L C 0.261 177.125 176.870 -0.009 0.000 1.022 45 L CA -1.028 53.784 54.840 -0.047 0.000 0.812 45 L CB 2.453 44.476 42.059 -0.060 0.000 1.257 45 L HN 0.418 nan 8.230 nan 0.000 0.435 46 T N 3.477 118.030 114.554 -0.003 0.000 2.788 46 T HA 0.610 4.961 4.350 0.000 0.000 0.296 46 T C -0.180 174.542 174.700 0.036 0.000 1.009 46 T CA -0.203 61.911 62.100 0.024 0.000 0.949 46 T CB 0.477 69.348 68.868 0.006 0.000 0.946 46 T HN 0.268 nan 8.240 nan 0.000 0.453 47 I N 2.404 123.031 120.570 0.094 0.000 2.404 47 I HA 0.567 4.737 4.170 0.000 0.000 0.293 47 I C 0.767 176.961 176.117 0.129 0.000 0.992 47 I CA -1.050 60.322 61.300 0.121 0.000 1.149 47 I CB 1.316 39.414 38.000 0.163 0.000 1.315 47 I HN 0.632 nan 8.210 nan 0.000 0.446 48 E N 3.823 124.058 120.200 0.058 0.000 2.345 48 E HA 0.541 4.891 4.350 0.000 0.000 0.259 48 E C 0.311 176.916 176.600 0.009 0.000 1.117 48 E CA -0.569 55.823 56.400 -0.013 0.000 0.913 48 E CB 0.365 30.055 29.700 -0.017 0.000 1.057 48 E HN 0.679 nan 8.360 nan 0.000 0.432 49 K N 0.191 120.537 120.400 -0.090 0.000 2.466 49 K HA 0.499 4.819 4.320 0.000 0.000 0.278 49 K C 0.474 177.105 176.600 0.051 0.000 1.048 49 K CA 0.716 56.981 56.287 -0.036 0.000 1.088 49 K CB -1.008 31.445 32.500 -0.079 0.000 0.884 49 K HN 1.535 nan 8.250 nan 0.000 0.478 50 S N 0.398 116.171 115.700 0.122 0.000 2.568 50 S HA 0.617 5.087 4.470 0.000 0.000 0.302 50 S C 1.135 175.774 174.600 0.065 0.000 1.082 50 S CA 0.063 58.310 58.200 0.078 0.000 1.009 50 S CB 1.070 64.315 63.200 0.075 0.000 1.069 50 S HN 0.994 nan 8.310 nan 0.000 0.500 51 D N 0.439 120.862 120.400 0.038 0.000 2.363 51 D HA 0.159 4.799 4.640 0.000 0.000 0.226 51 D C 0.817 177.134 176.300 0.028 0.000 1.020 51 D CA 0.527 54.545 54.000 0.031 0.000 0.892 51 D CB -0.041 40.770 40.800 0.019 0.000 0.900 51 D HN 0.576 nan 8.370 nan 0.000 0.531 52 R N 0.009 120.525 120.500 0.028 0.000 2.598 52 R HA 0.390 4.730 4.340 0.000 0.000 0.279 52 R C -1.144 175.164 176.300 0.014 0.000 0.984 52 R CA -0.657 55.452 56.100 0.015 0.000 0.999 52 R CB 1.365 31.667 30.300 0.003 0.000 1.114 52 R HN 0.150 nan 8.270 nan 0.000 0.493 53 D N 2.815 123.217 120.400 0.004 0.000 2.383 53 D HA -0.048 4.592 4.640 0.000 0.000 0.252 53 D C 1.045 177.321 176.300 -0.040 0.000 1.166 53 D CA -0.052 53.946 54.000 -0.004 0.000 0.879 53 D CB 0.983 41.787 40.800 0.008 0.000 1.164 53 D HN 0.337 nan 8.370 nan 0.000 0.462 54 L N 4.204 125.378 121.223 -0.081 0.000 1.990 54 L HA -0.184 4.156 4.340 0.000 0.000 0.213 54 L C 1.765 178.535 176.870 -0.167 0.000 1.072 54 L CA 2.226 56.962 54.840 -0.174 0.000 0.755 54 L CB -0.818 41.070 42.059 -0.285 0.000 0.889 54 L HN 0.709 nan 8.230 nan 0.000 0.432 55 D N -1.705 118.676 120.400 -0.032 0.000 2.123 55 D HA -0.186 4.455 4.640 0.000 0.000 0.196 55 D C 2.097 178.402 176.300 0.007 0.000 0.992 55 D CA 1.503 55.542 54.000 0.065 0.000 0.833 55 D CB 0.070 40.980 40.800 0.182 0.000 0.954 55 D HN 0.169 nan 8.370 nan 0.000 0.455 56 V N 0.466 120.380 119.914 0.000 0.000 2.343 56 V HA -0.201 3.919 4.120 0.000 0.000 0.247 56 V C 2.414 178.483 176.094 -0.042 0.000 1.051 56 V CA 1.460 63.758 62.300 -0.002 0.000 1.036 56 V CB -0.685 31.138 31.823 0.000 0.000 0.654 56 V HN 0.339 nan 8.190 nan 0.000 0.451 57 L N 0.242 121.418 121.223 -0.079 0.000 1.989 57 L HA -0.132 4.209 4.340 0.000 0.000 0.211 57 L C 2.402 179.181 176.870 -0.151 0.000 1.071 57 L CA 1.989 56.767 54.840 -0.103 0.000 0.749 57 L CB -0.855 41.137 42.059 -0.112 0.000 0.890 57 L HN 0.123 nan 8.230 nan 0.000 0.431 58 V N 0.216 119.987 119.914 -0.239 0.000 2.287 58 V HA -0.347 3.773 4.120 0.000 0.000 0.248 58 V C 2.717 178.654 176.094 -0.262 0.000 1.053 58 V CA 2.247 64.355 62.300 -0.321 0.000 1.027 58 V CB -0.773 30.704 31.823 -0.575 0.000 0.646 58 V HN 0.593 nan 8.190 nan 0.000 0.447 59 K N -0.104 120.232 120.400 -0.106 0.000 2.074 59 K HA -0.265 4.055 4.320 0.000 0.000 0.209 59 K C 2.108 178.671 176.600 -0.061 0.000 1.048 59 K CA 2.153 58.444 56.287 0.007 0.000 0.926 59 K CB -0.149 32.438 32.500 0.144 0.000 0.713 59 K HN 0.590 nan 8.250 nan 0.000 0.444 60 E N 0.072 120.235 120.200 -0.062 0.000 2.047 60 E HA -0.154 4.196 4.350 0.000 0.000 0.191 60 E C 2.112 178.659 176.600 -0.088 0.000 0.987 60 E CA 1.474 57.841 56.400 -0.055 0.000 0.799 60 E CB -0.049 29.626 29.700 -0.043 0.000 0.752 60 E HN 0.364 nan 8.360 nan 0.000 0.449 61 M N 0.189 119.714 119.600 -0.125 0.000 2.202 61 M HA -0.190 4.290 4.480 0.000 0.000 0.262 61 M C 2.305 178.506 176.300 -0.164 0.000 1.063 61 M CA 0.897 56.116 55.300 -0.134 0.000 1.097 61 M CB -0.303 32.206 32.600 -0.151 0.000 1.382 61 M HN 0.303 nan 8.290 nan 0.000 0.413 62 C N 0.458 119.610 119.300 -0.247 0.000 2.543 62 C HA -0.049 4.411 4.460 0.000 0.000 0.281 62 C C 3.169 178.079 174.990 -0.134 0.000 1.276 62 C CA 1.446 60.292 59.018 -0.288 0.000 1.700 62 C CB -1.383 25.947 27.740 -0.683 0.000 2.093 62 C HN 0.655 nan 8.230 nan 0.000 0.488 63 E N 1.447 121.597 120.200 -0.083 0.000 2.284 63 E HA -0.283 4.067 4.350 0.000 0.000 0.200 63 E C 1.401 177.991 176.600 -0.017 0.000 1.008 63 E CA 1.890 58.284 56.400 -0.010 0.000 0.829 63 E CB -0.939 28.770 29.700 0.015 0.000 0.744 63 E HN 0.943 nan 8.360 nan 0.000 0.491 64 K N -2.290 118.087 120.400 -0.039 0.000 2.706 64 K HA 0.570 4.890 4.320 0.000 0.000 0.203 64 K C 0.504 177.083 176.600 -0.035 0.000 1.102 64 K CA 0.249 56.518 56.287 -0.029 0.000 1.058 64 K CB 0.710 33.194 32.500 -0.026 0.000 0.779 64 K HN 0.209 nan 8.250 nan 0.000 0.483 65 L N -1.154 120.042 121.223 -0.045 0.000 1.268 65 L HA 0.140 4.480 4.340 0.000 0.000 0.077 65 L C 0.003 176.844 176.870 -0.048 0.000 1.481 65 L CA 0.366 55.180 54.840 -0.043 0.000 1.138 65 L CB -0.282 41.748 42.059 -0.049 0.000 2.323 65 L HN 0.058 nan 8.230 nan 0.000 0.449 66 L N 1.560 122.737 121.223 -0.076 0.000 2.376 66 L HA 0.506 4.846 4.340 0.000 0.000 0.219 66 L C 0.718 177.553 176.870 -0.059 0.000 1.133 66 L CA 1.373 56.166 54.840 -0.079 0.000 0.816 66 L CB -0.665 41.318 42.059 -0.126 0.000 0.933 66 L HN 0.434 nan 8.230 nan 0.000 0.449 67 A N -1.000 121.788 122.820 -0.054 0.000 2.488 67 A HA 0.484 4.804 4.320 0.000 0.000 0.295 67 A C -0.775 176.821 177.584 0.020 0.000 1.045 67 A CA -0.664 51.371 52.037 -0.003 0.000 0.703 67 A CB 0.681 19.689 19.000 0.012 0.000 1.271 67 A HN -0.051 nan 8.150 nan 0.000 0.400 68 N N 1.841 120.561 118.700 0.035 0.000 2.439 68 N HA 0.090 4.830 4.740 0.000 0.000 0.243 68 N C 0.919 176.462 175.510 0.054 0.000 1.088 68 N CA 0.569 53.640 53.050 0.034 0.000 0.940 68 N CB 1.039 39.543 38.487 0.028 0.000 1.180 68 N HN 0.592 nan 8.380 nan 0.000 0.505 69 T N 2.203 116.794 114.554 0.061 0.000 3.118 69 T HA -0.035 4.316 4.350 0.000 0.000 0.269 69 T C 1.369 176.102 174.700 0.055 0.000 1.166 69 T CA 0.886 63.033 62.100 0.078 0.000 1.073 69 T CB 0.080 68.995 68.868 0.078 0.000 0.884 69 T HN 0.312 nan 8.240 nan 0.000 0.550 70 V N 0.961 120.900 119.914 0.041 0.000 2.992 70 V HA 0.184 4.304 4.120 0.000 0.000 0.250 70 V C 1.910 178.021 176.094 0.029 0.000 1.090 70 V CA 1.150 63.468 62.300 0.031 0.000 1.101 70 V CB -0.094 31.743 31.823 0.023 0.000 0.743 70 V HN 0.755 nan 8.190 nan 0.000 0.468 71 I N -3.480 117.111 120.570 0.035 0.000 4.442 71 I HA 0.479 4.649 4.170 0.000 0.000 0.331 71 I C 0.215 176.356 176.117 0.041 0.000 1.364 71 I CA -0.050 61.269 61.300 0.032 0.000 1.207 71 I CB 0.627 38.643 38.000 0.026 0.000 1.298 71 I HN 0.093 nan 8.210 nan 0.000 0.463 72 E N 1.879 122.113 120.200 0.057 0.000 2.288 72 E HA 0.435 4.785 4.350 0.000 0.000 0.268 72 E C -1.279 175.383 176.600 0.103 0.000 0.885 72 E CA -0.769 55.678 56.400 0.077 0.000 0.767 72 E CB 2.240 31.993 29.700 0.087 0.000 1.220 72 E HN 0.121 nan 8.360 nan 0.000 0.427 73 D N 0.988 121.447 120.400 0.098 0.000 2.272 73 D HA 0.373 5.013 4.640 0.000 0.000 0.247 73 D C -0.934 175.472 176.300 0.178 0.000 0.990 73 D CA -0.217 53.831 54.000 0.081 0.000 0.931 73 D CB 1.593 42.402 40.800 0.015 0.000 1.195 73 D HN 0.388 nan 8.370 nan 0.000 0.477 74 Y N -1.762 118.583 120.300 0.074 0.000 2.655 74 Y HA 0.701 5.251 4.550 0.001 0.000 0.336 74 Y C -0.849 175.131 175.900 0.133 0.000 1.154 74 Y CA -1.175 56.995 58.100 0.117 0.000 1.055 74 Y CB 1.578 40.108 38.460 0.117 0.000 1.295 74 Y HN 0.461 nan 8.280 nan 0.000 0.465 75 R N 0.664 121.424 120.500 0.434 0.000 2.747 75 R HA 0.731 5.071 4.340 0.000 0.000 0.272 75 R C -2.156 174.478 176.300 0.558 0.000 1.032 75 R CA -0.944 55.336 56.100 0.300 0.000 0.896 75 R CB 2.183 32.537 30.300 0.090 0.000 1.253 75 R HN 1.068 nan 8.270 nan 0.000 0.461 76 Y N -2.018 118.455 120.300 0.288 0.000 2.689 76 Y HA 0.639 5.189 4.550 0.000 0.000 0.333 76 Y C -1.616 174.408 175.900 0.205 0.000 1.208 76 Y CA -1.148 57.114 58.100 0.271 0.000 1.055 76 Y CB 1.674 40.239 38.460 0.174 0.000 1.304 76 Y HN 0.748 nan 8.280 nan 0.000 0.455 77 E N 0.852 121.297 120.200 0.410 0.000 2.299 77 E HA 0.780 5.130 4.350 0.000 0.000 0.265 77 E C -1.692 175.079 176.600 0.285 0.000 0.911 77 E CA -1.380 55.174 56.400 0.256 0.000 0.789 77 E CB 3.164 33.019 29.700 0.257 0.000 1.246 77 E HN 0.518 nan 8.360 nan 0.000 0.427 78 V N 1.608 121.634 119.914 0.187 0.000 2.808 78 V HA 0.372 4.493 4.120 0.000 0.000 0.308 78 V C -0.526 175.654 176.094 0.143 0.000 1.099 78 V CA -0.750 61.647 62.300 0.161 0.000 0.920 78 V CB 1.985 33.879 31.823 0.118 0.000 1.014 78 V HN 0.655 nan 8.190 nan 0.000 0.425 79 E N 0.000 120.300 120.200 0.166 0.000 2.725 79 E HA 0.000 4.350 4.350 0.000 0.000 0.291 79 E CA 0.000 56.487 56.400 0.145 0.000 0.976 79 E CB 0.000 29.767 29.700 0.112 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440